N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

C25H19Cl2N3O4S — CID 21214817

IUPACN-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1
InChIInChI=1S/C25H19Cl2N3O4S/c1-13-9-16(28-25(35)30-23(31)17-11-15(26)12-18(27)22(17)33-2)7-8-19(13)29-24(32)21-10-14-5-3-4-6-20(14)34-21/h3-12H,1-2H3,(H,29,32)(H2,28,30,31,35)
InChIKeyWBIHHHXVBLJUET-UHFFFAOYSA-N
MW528.42 g/mol
LogP6.44
Rot. Bonds5

About N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide

N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (PubChem CID 21214817) has the molecular formula C25H19Cl2N3O4S and a molecular weight of 528.42 g/mol. Its IUPAC name is N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
PubChem CID21214817
Molecular FormulaC25H19Cl2N3O4S
Molecular Weight528.42 g/mol
Exact Mass527.05
IUPAC NameN-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1
InChIInChI=1S/C25H19Cl2N3O4S/c1-13-9-16(28-25(35)30-23(31)17-11-15(26)12-18(27)22(17)33-2)7-8-19(13)29-24(32)21-10-14-5-3-4-6-20(14)34-21/h3-12H,1-2H3,(H,29,32)(H2,28,30,31,35)
InChIKeyWBIHHHXVBLJUET-UHFFFAOYSA-N
XLogP6.44
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214827
N-[4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214835
N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21232936
N-[4-[[2-(4-chloro-2-methylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21215420
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180
N-[4-[(2-iodobenzoyl)carbamothioylamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 3551770
N-(4-benzamido-3-methylphenyl)-3,5-dichloro-2-methoxybenzamide
CID 22778979
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[4-[(3-methoxynaphthalene-2-carbonyl)amino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21213329
N-[4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317188
N-[4-[[2-(2,4-dimethylphenoxy)acetyl]carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21215394
N-[2-methyl-4-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 21232957

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide (CID 21214817) is N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1.
What is the InChIKey of N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is WBIHHHXVBLJUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4S/c1-13-9-16(28-25(35)30-23(31)17-11-15(26)12-18(27)22(17)33-2)7-8-19(13)29-24(32)21-10-14-5-3-4-6-20(14)34-21/h3-12H,1-2H3,(H,29,32)(H2,28,30,31,35).
What are the key properties of N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide?
N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 528.42 g/mol, XLogP of 6.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21214817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).